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runtests.sh
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Created
Wed, Oct 9, 01:25
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3 KB
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text/x-shellscript
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Fri, Oct 11, 01:25 (2 d)
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blob
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rLAMMPS lammps
runtests.sh
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#!/bin/sh
export
OMP_NUM_THREADS
=
2
if
[
$#
-lt 1
]
then
cat
<<EOF
usage: $0 <LAMMPS MPI binary>
EOF
exit
0
fi
exe
=
"$1"
runcheck
()
{
lmp
=
$1
sty
=
$2
coe
=
$3
arg
=
$4
log
=
$5
for
n in 1 2 4 8
do
\
mpirun -x OMP_NUM_THREADS -np
$n
${
lmp
}
-i in.bond_angle
${
sty
}
${
coe
}
"${arg}"
-log
${
log
}
-
${
n
}
-echo none -screen none
grep -A2 ^Step
${
log
}
-
${
n
}
| sed
's,-0.000000, 0.000000,g'
> out
diff -u ref/
${
log
}
out
&&
rm out
${
log
}
-
${
n
}
&&
echo
OK
${
log
}
${
n
}
||
echo
ERROR
${
log
}
${
n
}
mpirun -x OMP_NUM_THREADS -np
$n
${
lmp
}
-i in.bond_angle
${
sty
}
${
coe
}
"${arg}"
-log
${
log
}
-omp-
${
n
}
-echo none -screen none -suffix omp
grep -A2 ^Step
${
log
}
-omp-
${
n
}
| sed
's,-0.000000, 0.000000,g'
> omp
diff -u ref/
${
log
}
omp
&&
rm omp
${
log
}
-omp-
${
n
}
&&
echo
OK
${
log
}
omp
${
n
}
||
echo
ERROR
${
log
}
omp
${
n
}
done
}
rm -f *.data *.restart log.*
# hack to handle styles with a '/'
mkdir -p fene
mkdir -p harmonic/shift
mkdir -p none_cosine/shift
mkdir -p none_fourier
runcheck
${
exe
}
'-v astyle harmonic'
'-v acoeff'
'1 100.0 91.0'
log.none-harmonic
# first term of charmm angle is harmonic
runcheck
${
exe
}
'-v astyle charmm'
'-v acoeff'
'1 100.0 91.0 0.0 1.7'
log.none-charmm-a
runcheck
${
exe
}
'-v astyle charmm'
'-v acoeff'
'1 100.0 91.0 40.0 1.7'
log.none-charmm-b
# first term of quartic angle is harmonic with k being 1/2k
runcheck
${
exe
}
'-v astyle quartic'
'-v acoeff'
'1 91.0 100.0 0.0 0.0'
log.none-quartic-a
runcheck
${
exe
}
'-v astyle quartic'
'-v acoeff'
'1 91.0 100.0 -10.0 5.0'
log.none-quartic-b
runcheck
${
exe
}
'-v astyle cosine'
'-v acoeff'
'1 10.0'
log.none-cosine
runcheck
${
exe
}
'-v astyle cosine/squared'
'-v acoeff'
'1 200.0 101.0'
log.none-cosine-squared
runcheck
${
exe
}
'-v astyle cosine/delta'
'-v acoeff'
'1 200.0 101.0'
log.none-cosine-delta
runcheck
${
exe
}
'-v astyle cosine/shift'
'-v acoeff'
'1 200.0 101.0'
log.none-cosine-shift
runcheck
${
exe
}
'-v astyle cosine/shift/exp'
'-v acoeff'
'1 100.0 101.0 2.0'
log.none-cosine-shift-exp
runcheck
${
exe
}
'-v astyle cosine/periodic'
'-v acoeff'
'1 20.0 -1 4'
log.none-cosine-periodic
runcheck
${
exe
}
'-v astyle fourier'
'-v acoeff'
'1 50.0 2.0 1.0 .5'
log.none-fourier
runcheck
${
exe
}
'-v astyle fourier/simple'
'-v acoeff'
'1 10.0 1.0 2.0'
log.none-fourier-simple
# XXX: need special case input for angle styles class2 sdk table
runcheck
${
exe
}
'-v bstyle harmonic'
'-v bcoeff'
'1 100.0 1.01'
log.harmonic-none
runcheck
${
exe
}
'-v bstyle morse'
'-v bcoeff'
'1 100.0 2.0 1.01'
log.morse-none
runcheck
${
exe
}
'-v bstyle nonlinear'
'-v bcoeff'
'1 100.0 1.01 2.0'
log.nonlinear-none
# first term of class2 is harmonic
runcheck
${
exe
}
'-v bstyle class2'
'-v bcoeff'
'1 1.01 100.0 0.0 0.0'
log.class2a-none
runcheck
${
exe
}
'-v bstyle class2'
'-v bcoeff'
'1 1.01 100.0 80.0 80.0'
log.class2b-none
runcheck
${
exe
}
'-v bstyle fene'
'-v bcoeff'
'1 50.0 1.01 0.5 0.9'
log.fene-none
runcheck
${
exe
}
'-v bstyle fene/expand'
'-v bcoeff'
'1 50.0 1.01 0.5 0.9 0.0'
log.fene-expand-a-none
runcheck
${
exe
}
'-v bstyle fene/expand'
'-v bcoeff'
'1 50.0 1.01 0.5 0.9 0.1'
log.fene-expand-b-none
runcheck
${
exe
}
'-v bstyle harmonic/shift'
'-v bcoeff'
'1 100.0 1.01 2.5'
log.harmonic-shift-none
runcheck
${
exe
}
'-v bstyle harmonic/shift/cut'
'-v bcoeff'
'1 100.0 1.01 2.5'
log.harmonic-shift-cut-none
# XXX: need special case inputs for bond style quartic and table.
# cleanup
rm -r none_cosine
rm -r none_fourier
rm -r fene
rm -r harmonic
rm -f *.data *.restart
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